Structure of molecule 3770

Molecule card · MolClass #3770

53-43-0

53-43-0: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.

1 source records · 13 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID
3770
InChIKey
FMGSKLZLMKYGDP-UHFFFAOYSA-N
Canonical SMILES
CC34(CCC2C(CC=C1CC(O)CCC12(C))C4(CCC3(=O)))
Standard InChI
InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3
Stored Murcko scaffold
C1=C2CCCCC2C3CCC4[CH]CCC4C3C1

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
0
CDK 2.12 · 2026-08-19
Topological polar surface area
37.3 Ų
CDK 2.12 · 2026-08-19
Molecular weight
288.425 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.035
CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence
83.4%
Applicability domain
In domain
Scaffold similarity
99.4%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
89.4%
Applicability domain
In domain
Scaffold similarity
100.0%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
54.2%
Applicability domain
In domain
Scaffold similarity
100.0%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
38.3%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence
75.4%
Applicability domain
In domain
Scaffold similarity
100.0%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

mutual

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
98.8%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence
95.5%
Applicability domain
In domain
Scaffold similarity
56.5%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
97.0%
Applicability domain
In domain
Scaffold similarity
67.3%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
100.0%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
96.4%
Applicability domain
In domain
Scaffold similarity
100.0%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
99.4%
Applicability domain
In domain
Scaffold similarity
92.4%

Recorded

ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties

Ensemble · model #2 · build #244

app-

Model confidence
97.6%
Applicability domain
In domain
Scaffold similarity
55.4%

Recorded

Chemical genetics reveals a complex functional ground state of neural stem cells

Ensemble · model #1 · build #16

Mutual

Model confidence
87.4%
Applicability domain
In domain
Scaffold similarity
98.8%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Toxicity Benchmark

    Dataset #5 · 53-43-0